(1,4-dioxan-2-ylmethyl)({[7-(methylsulfanyl)-2-{[3-(trifluoromethyl)phenyl]methoxy}quinolin-3-yl]methyl})amine

• ChemBase编号: 770400
• 分子式: C24H25F3N2O3S
• 平均质量: 478.5271096
• 单一同位素质量: 478.15379833
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCC1OCCOC1)OCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCC1COCCO1)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O3S/c1-33-21-6-5-17-10-18(12-28-13-20-15-30-7-8-31-20)23(29-22(17)11-21)32-14-16-3-2-4-19(9-16)24(25,26)27/h2-6,9-11,20,28H,7-8,12-15H2,1H3
• InChIKey: JAPAXWDRWIOKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)({[7-(methylsulfanyl)-2-{[3-(trifluoromethyl)phenyl]methoxy}quinolin-3-yl]methyl})amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)({[7-(methylsulfanyl)-2-{[3-(trifluoromethyl)phenyl]methoxy}quinolin-3-yl]methyl})amine
• 别名: (1,4-dioxan-2-ylmethyl)[(7-(methylthio)-2-{[3-(trifluoromethyl)benzyl]oxy}-3-quinolinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4701383
• LogD (pH = 7.4): 4.184296
• Log P: 5.1508656
• 摩尔折射率: 123.1374 cm^3
• 极化性: 48.1063 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.32
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 7